3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid

• ChemBase ID: 248107
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: n1c(oc(n1)CCOC)c1cc(C(=O)O)ccc1
• Canonical SMILES: COCCc1nnc(o1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H12N2O4/c1-17-6-5-10-13-14-11(18-10)8-3-2-4-9(7-8)12(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
• InChIKey: UMRQRZYJVCNJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
• IUPAC Traditional name: 3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
• Synonyms: 3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]benzoic acid

Database IDs

• MDL Number: MFCD19482232
• PubChem SID: 164304017
• PubChem CID: 63382059

CALCULATED PROPERTIES

• Acid pKa: 3.8920166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7904003
• LogD (pH = 7.4): -2.3947048
• Log P: 0.82299465
• Molar Refractivity: 74.9349 cm^3
• Polarizability: 24.242727 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.24

Product Information

• Purity: 95%